methyl 2-bromo-6-(trifluoromethyl)benzoate

C9H6BrF3O2 — CID 46311085

IUPACmethyl 2-bromo-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c1-15-8(14)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3
InChIKeyCQAHAANYLBWFOP-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.25
Rot. Bonds1

About methyl 2-bromo-6-(trifluoromethyl)benzoate

methyl 2-bromo-6-(trifluoromethyl)benzoate (PubChem CID 46311085) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is methyl 2-bromo-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-(trifluoromethyl)benzoate
PubChem CID46311085
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Namemethyl 2-bromo-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c1-15-8(14)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3
InChIKeyCQAHAANYLBWFOP-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-propan-2-yl-6-(trifluoromethyl)benzamide
CID 155906671
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083
2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanone
CID 117452873
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-bromo-6-(trifluoromethyl)benzoate (CID 46311085) is methyl 2-bromo-6-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-6-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-bromo-6-(trifluoromethyl)benzoate is COC(=O)c1c(Br)cccc1C(F)(F)F.
What is the InChIKey of methyl 2-bromo-6-(trifluoromethyl)benzoate?
The InChIKey is CQAHAANYLBWFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-8(14)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3.
What are the key properties of methyl 2-bromo-6-(trifluoromethyl)benzoate?
methyl 2-bromo-6-(trifluoromethyl)benzoate has a molecular weight of 283.04 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).